Search for dissertations about: "frustrated lewis pairs"

Found 3 swedish dissertations containing the words frustrated lewis pairs.

  2. 1. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling

    Author : Maoping Pu; Timofei Privalov; Todd Martinez; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; CO2 capture; hydrogen activation; molecular motion; ab initio molecular dynamics; frustrated Lewis pair; quantum chemical modelling; reaction mechanism; Organic Chemistry; organisk kemi;

    Abstract : Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). READ MORE

  4. 2. Theoretical modeling of metal- and enzyme catalyzed transformations

    Author : Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Abstract : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. READ MORE

  5. 3. Dynamical Analysis of Chemical Activity of Sterically Encumbered Lewis acid/base Pairs

    Author : Maoping Pu; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This licentiate thesis is about the dynamics analysis of chemical reactions involving a stoichiometric mixture of sterically hindered Lewis base (LB) and Lewis acid (LA) – the so-called frustrated Lewis pairs (FLPs). The tool for dynamical description of chemical reactions is the ab initio molecular dynamics (AIMD) simulations together with the calculation of minimum energy paths (MEPs) on the potential energy surfaces (PESs). READ MORE